PC-Compounds ::= {
  {
    id {
      id cid 651433
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        19,
        35,
        19,
        4,
        6,
        17,
        16,
        6,
        16,
        8,
        9,
        10,
        20,
        11,
        12,
        21,
        22,
        23,
        24,
        25,
        26,
        14,
        27,
        15,
        28,
        14,
        15,
        16,
        29,
        30,
        18,
        31,
        32,
        19,
        33,
        34
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 34013, 10, -4 },
              { 2, 10, 0 },
              { 37634, 10, -4 },
              { 34543, 10, -4 },
              { 50724, 10, -4 },
              { 47634, 10, -4 },
              { 42634, 10, -4 },
              { 42634, 10, -4 },
              { 51294, 10, -4 },
              { 33973, 10, -4 },
              { 51294, 10, -4 },
              { 33973, 10, -4 },
              { 42634, 10, -4 },
              { 51294, 10, -4 },
              { 33973, 10, -4 },
              { 42634, 10, -4 },
              { 31756, 10, -4 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 42634, 10, -4 },
              { 48194, 10, -4 },
              { 56663, 10, -4 },
              { 54394, 10, -4 },
              { 30873, 10, -4 },
              { 28604, 10, -4 },
              { 37073, 10, -4 },
              { 56663, 10, -4 },
              { 28604, 10, -4 },
              { 56663, 10, -4 },
              { 28604, 10, -4 },
              { 26616, 10, -4 },
              { 27449, 10, -4 },
              { 40963, 10, -4 },
              { 4013, 10, -3 },
              { 30368, 10, -4 }
            },
            y {
              { 44912, 10, -4 },
              { 34731, 10, -4 },
              { 10461, 10, -4 },
              { 95, 10, -3 },
              { 95, 10, -3 },
              { 10461, 10, -4 },
              { -44928, 10, -4 },
              { -34928, 10, -4 },
              { -49928, 10, -4 },
              { -49928, 10, -4 },
              { -29928, 10, -4 },
              { -29928, 10, -4 },
              { -14928, 10, -4 },
              { -19928, 10, -4 },
              { -19928, 10, -4 },
              { -4928, 10, -4 },
              { 18551, 10, -4 },
              { 27686, 10, -4 },
              { 35776, 10, -4 },
              { -51128, 10, -4 },
              { -55297, 10, -4 },
              { -53028, 10, -4 },
              { -44558, 10, -4 },
              { -44558, 10, -4 },
              { -53028, 10, -4 },
              { -55297, 10, -4 },
              { -33028, 10, -4 },
              { -33028, 10, -4 },
              { -16828, 10, -4 },
              { -16828, 10, -4 },
              { 22018, 10, -4 },
              { 14091, 10, -4 },
              { 24219, 10, -4 },
              { 32146, 10, -4 },
              { 49928, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                5,
                5,
                8,
                8,
                11,
                12,
                13,
                13
              },
              aid2 {
                4,
                6,
                16,
                6,
                16,
                11,
                12,
                14,
                15,
                14,
                15
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 303, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E073B0000000000000000000000000000001600000003000
0000000000000001C000001E00080800000D00C19B04331884000200AA0222F228009200022080
001C88212004980820AA8091118060006288000888071080C00EC0000000000000008000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[5-(4-isopropylphenyl)tetrazol-2-yl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[5-(4-propan-2-ylphenyl)-2-tetrazolyl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[5-(4-propan-2-ylphenyl)-1,2,3,4-tetrazol-2-yl]propanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-(5-p-cumenyltetrazol-2-yl)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H16N4O2/c1-9(2)10-3-5-11(6-4-10)13-14-16-17(15
-13)8-7-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ASNZICBNRGZMRX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 23, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "260.12732577"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H16N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "260.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=CC=C(C=C1)C2=NN(N=N2)CCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=CC=C(C=C1)C2=NN(N=N2)CCC(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 809, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "260.12732577"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}